>compound Benzylglucosinolate_Benzylglucosinolate
#instrument UPLC Q-Tof Premier, Waters
>formula C14H19NO9S2
#smiles OCC(O1)C(O)C(O)C(O)C1SC(Cc(c2)cccc2)=NOS(O)(=O)=O
#RECORD LC-ESI-QTOF_train_data/PR100432.txt
>charge 1
>ionization [M+K]+
>parentmass 448.0138

>collision 5-60
91.0551 3.701
98.9797 9.142
99.516 2.118
105.0714 2.85
159.003 5.102
314.9533 4.171
368.066 22.39
448.0138 5.503

